2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H24N2OS — CID 1203092

IUPAC2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(-n3c(C)ccc3C)sc3c2CCCC3)cc1
InChIInChI=1S/C22H24N2OS/c1-14-8-12-17(13-9-14)23-21(25)20-18-6-4-5-7-19(18)26-22(20)24-15(2)10-11-16(24)3/h8-13H,4-7H2,1-3H3,(H,23,25)
InChIKeyVBCJOCGDNZQATQ-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.60
Rot. Bonds3

About 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1203092) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1203092
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccc(NC(=O)c2c(-n3c(C)ccc3C)sc3c2CCCC3)cc1
InChIInChI=1S/C22H24N2OS/c1-14-8-12-17(13-9-14)23-21(25)20-18-6-4-5-7-19(18)26-22(20)24-15(2)10-11-16(24)3/h8-13H,4-7H2,1-3H3,(H,23,25)
InChIKeyVBCJOCGDNZQATQ-UHFFFAOYSA-N
XLogP5.60
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1203092) is 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(-n3c(C)ccc3C)sc3c2CCCC3)cc1.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VBCJOCGDNZQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-14-8-12-17(13-9-14)23-21(25)20-18-6-4-5-7-19(18)26-22(20)24-15(2)10-11-16(24)3/h8-13H,4-7H2,1-3H3,(H,23,25).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 364.51 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1203092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).